REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1l6u_1_A DATA FIRST_RESID 1 DATA SEQUENCE SSSEDKITVH FINRDGETLT TKGKIGDSLL DVVVQNNLDI DGFGACEGTL DATA SEQUENCE ACSTCHLIFE QHIFEKLEAI TDEENDMLDL AYGLTDRSRL GCQICLTKAM DATA SEQUENCE DNMTVRVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 4.470 4.470 -0.001 0.000 0.327 1 S C 0.000 174.600 174.600 -0.001 0.000 1.055 1 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 1 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 2 S N 0.719 116.419 115.700 -0.001 0.000 6.091 2 S HA 0.216 4.686 4.470 -0.001 0.000 0.111 2 S C -1.411 173.188 174.600 -0.001 0.000 1.151 2 S CA -0.147 58.052 58.200 -0.001 0.000 1.412 2 S CB 0.253 63.453 63.200 -0.001 0.000 2.012 2 S HN 0.244 8.553 8.310 -0.001 0.000 0.574 3 S N -0.276 115.423 115.700 -0.001 0.000 2.690 3 S HA 0.247 4.717 4.470 -0.000 0.000 0.264 3 S C -2.239 172.360 174.600 -0.000 0.000 1.040 3 S CA -0.507 57.693 58.200 -0.000 0.000 0.869 3 S CB 2.613 65.813 63.200 -0.000 0.000 1.132 3 S HN -0.102 8.207 8.310 -0.001 0.000 0.474 4 E N -0.240 119.960 120.200 -0.000 0.000 2.649 4 E HA 0.178 4.528 4.350 0.000 0.000 0.308 4 E C -2.537 174.064 176.600 0.001 0.000 1.017 4 E CA -0.262 56.139 56.400 0.000 0.000 0.848 4 E CB 2.127 31.827 29.700 0.000 0.000 1.240 4 E HN 0.362 8.722 8.360 -0.000 0.000 0.421 5 D N 3.220 123.621 120.400 0.001 0.000 2.803 5 D HA 0.238 4.880 4.640 0.002 0.000 0.218 5 D C -2.183 174.119 176.300 0.003 0.000 1.245 5 D CA -0.284 53.717 54.000 0.002 0.000 0.821 5 D CB 3.137 43.938 40.800 0.001 0.000 1.626 5 D HN 0.126 8.497 8.370 0.001 0.000 0.487 6 K N -1.683 118.720 120.400 0.005 0.000 2.584 6 K HA 0.152 4.582 4.320 0.008 -0.105 0.260 6 K C -2.308 174.297 176.600 0.009 0.000 0.949 6 K CA -0.482 55.810 56.287 0.007 0.000 0.888 6 K CB 1.789 34.293 32.500 0.007 0.000 1.330 6 K HN -0.042 8.210 8.250 0.004 0.000 0.432 7 I N -3.173 117.405 120.570 0.013 0.000 3.474 7 I HA 0.377 4.554 4.170 0.011 0.000 0.294 7 I C -1.774 174.357 176.117 0.023 0.000 1.185 7 I CA -2.489 58.820 61.300 0.014 0.000 1.003 7 I CB 3.274 41.280 38.000 0.010 0.000 1.327 7 I HN 0.096 8.299 8.210 0.015 0.016 0.541 8 T N 1.727 116.294 114.554 0.023 0.000 2.829 8 T HA 0.145 4.522 4.350 0.044 0.000 0.280 8 T C -1.519 173.203 174.700 0.037 0.000 0.999 8 T CA -0.030 62.091 62.100 0.034 0.000 0.983 8 T CB 1.568 70.451 68.868 0.026 0.000 0.968 8 T HN 0.027 8.340 8.240 0.015 -0.064 0.446 9 V N 4.985 124.944 119.914 0.076 0.000 2.709 9 V HA 0.497 4.787 4.120 -0.015 -0.179 0.308 9 V C -1.635 174.531 176.094 0.119 0.000 1.062 9 V CA -1.893 60.448 62.300 0.069 0.000 0.901 9 V CB 3.197 35.117 31.823 0.163 0.000 1.003 9 V HN 1.221 9.344 8.190 0.101 0.128 0.425 10 H N 5.818 124.868 119.070 -0.034 0.000 2.524 10 H HA 0.880 5.759 4.556 0.209 -0.197 0.353 10 H C -0.910 174.343 175.328 -0.125 0.000 1.136 10 H CA -2.218 53.858 56.048 0.046 0.000 1.193 10 H CB 3.638 33.414 29.762 0.024 0.000 1.558 10 H HN 1.181 9.248 8.280 -0.153 0.121 0.515 11 F N 1.116 121.101 119.950 0.060 0.000 2.499 11 F HA 0.328 5.084 4.527 0.115 -0.161 0.333 11 F C -0.602 175.243 175.800 0.075 0.000 1.138 11 F CA -1.197 56.857 58.000 0.090 0.000 0.945 11 F CB 2.577 41.633 39.000 0.095 0.000 1.181 11 F HN 1.158 9.573 8.300 0.404 0.127 0.435 12 I N 6.018 126.698 120.570 0.184 0.000 2.308 12 I HA 0.147 4.565 4.170 0.117 -0.178 0.293 12 I C -0.583 175.618 176.117 0.141 0.000 1.078 12 I CA -0.459 60.918 61.300 0.128 0.000 1.292 12 I CB -0.285 37.759 38.000 0.073 0.000 1.423 12 I HN 1.263 9.405 8.210 0.130 0.145 0.493 13 N N 8.179 126.954 118.700 0.126 0.000 2.305 13 N HA -0.243 4.581 4.740 0.141 0.000 0.232 13 N C 0.562 176.117 175.510 0.075 0.000 1.274 13 N CA 1.032 54.145 53.050 0.106 0.000 0.870 13 N CB 1.051 39.581 38.487 0.073 0.000 1.105 13 N HN 0.194 8.549 8.380 0.114 0.093 0.436 14 R N -1.095 119.442 120.500 0.061 0.000 2.285 14 R HA -0.117 4.382 4.340 0.033 -0.140 0.213 14 R C 0.332 176.645 176.300 0.022 0.000 1.068 14 R CA 1.808 57.927 56.100 0.031 0.000 1.004 14 R CB -0.336 29.969 30.300 0.008 0.000 0.873 14 R HN 0.413 8.723 8.270 0.067 0.000 0.467 15 D N -2.695 117.721 120.400 0.027 0.000 2.249 15 D HA -0.077 4.571 4.640 0.014 0.000 0.205 15 D C 0.287 176.600 176.300 0.023 0.000 0.962 15 D CA 1.100 55.112 54.000 0.020 0.000 0.860 15 D CB 0.465 41.277 40.800 0.020 0.000 0.955 15 D HN -0.454 7.883 8.370 0.036 0.055 0.505 16 G N -1.699 107.120 108.800 0.031 0.000 2.273 16 G HA2 -0.254 3.724 3.960 0.030 0.000 0.162 16 G HA3 -0.254 3.720 3.960 0.024 0.000 0.162 16 G C -0.859 174.062 174.900 0.035 0.000 1.006 16 G CA -0.321 44.797 45.100 0.030 0.000 0.704 16 G HN -0.620 7.575 8.290 0.039 0.118 0.487 17 E N -0.605 119.619 120.200 0.041 0.000 2.816 17 E HA 0.070 4.441 4.350 0.036 0.000 0.260 17 E C -1.000 175.636 176.600 0.059 0.000 1.414 17 E CA 0.130 56.557 56.400 0.044 0.000 1.074 17 E CB 0.669 30.393 29.700 0.041 0.000 1.123 17 E HN -0.241 8.143 8.360 0.041 0.000 0.664 18 T N 0.114 114.705 114.554 0.063 0.000 3.293 18 T HA 0.189 4.777 4.350 0.104 -0.176 0.320 18 T C -1.334 173.419 174.700 0.089 0.000 0.995 18 T CA -0.047 62.102 62.100 0.081 0.000 1.041 18 T CB 1.270 70.174 68.868 0.060 0.000 1.058 18 T HN 0.066 8.337 8.240 0.053 0.000 0.453 19 L N 6.098 127.403 121.223 0.136 0.000 2.343 19 L HA 0.334 4.719 4.340 0.075 0.000 0.275 19 L C -0.733 176.236 176.870 0.166 0.000 1.056 19 L CA -2.010 52.904 54.840 0.124 0.000 0.804 19 L CB 1.559 43.675 42.059 0.095 0.000 1.203 19 L HN 1.316 9.516 8.230 0.189 0.143 0.440 20 T N 3.445 118.065 114.554 0.109 0.000 2.809 20 T HA 0.332 4.921 4.350 0.154 -0.147 0.284 20 T C -0.957 173.797 174.700 0.091 0.000 0.992 20 T CA -0.279 61.888 62.100 0.111 0.000 0.957 20 T CB 1.603 70.510 68.868 0.066 0.000 0.942 20 T HN 0.130 8.410 8.240 0.066 0.000 0.439 21 T N 6.286 120.923 114.554 0.138 0.000 2.971 21 T HA 0.296 4.669 4.350 0.039 0.000 0.304 21 T C -2.185 172.576 174.700 0.102 0.000 1.038 21 T CA -1.506 60.647 62.100 0.088 0.000 1.007 21 T CB 2.569 71.458 68.868 0.034 0.000 1.055 21 T HN 1.231 9.472 8.240 0.206 0.123 0.451 22 K N 8.513 128.946 120.400 0.054 0.000 2.227 22 K HA 0.436 4.879 4.320 0.056 -0.090 0.280 22 K C -1.499 175.125 176.600 0.041 0.000 1.041 22 K CA -0.827 55.488 56.287 0.046 0.000 0.905 22 K CB 1.308 33.824 32.500 0.027 0.000 1.068 22 K HN 0.123 8.392 8.250 0.031 0.000 0.470 23 G N 1.995 110.824 108.800 0.049 0.000 3.372 23 G HA2 -0.018 3.964 3.960 0.036 0.000 0.178 23 G HA3 -0.018 4.046 3.960 0.051 -0.073 0.178 23 G C -1.592 173.321 174.900 0.022 0.000 1.817 23 G CA -0.587 44.537 45.100 0.041 0.000 0.996 23 G HN 0.298 8.540 8.290 0.053 0.079 0.559 24 K N -1.398 119.013 120.400 0.018 0.000 2.214 24 K HA -0.043 4.283 4.320 0.009 0.000 0.381 24 K C -1.740 174.864 176.600 0.007 0.000 1.577 24 K CA -0.585 55.708 56.287 0.010 0.000 1.215 24 K CB 1.212 33.717 32.500 0.007 0.000 1.416 24 K HN -0.295 7.967 8.250 0.021 0.000 0.465 25 I N 6.140 126.712 120.570 0.004 0.000 3.492 25 I HA -0.408 3.842 4.170 -0.001 -0.081 0.310 25 I C 0.446 176.563 176.117 0.001 0.000 1.254 25 I CA 2.030 63.330 61.300 0.000 0.000 1.378 25 I CB -0.838 37.161 38.000 -0.002 0.000 1.457 25 I HN 0.465 8.678 8.210 0.004 0.000 0.524 26 G N 6.552 115.353 108.800 0.002 0.000 2.551 26 G HA2 -0.272 3.689 3.960 0.001 0.000 0.186 26 G HA3 -0.272 3.689 3.960 0.002 0.000 0.186 26 G C -0.587 174.316 174.900 0.005 0.000 1.002 26 G CA -0.479 44.623 45.100 0.002 0.000 0.723 26 G HN -0.194 8.176 8.290 0.002 -0.078 0.481 27 D N 1.824 122.229 120.400 0.008 0.000 2.058 27 D HA -0.129 4.515 4.640 0.008 0.000 0.258 27 D C -1.091 175.218 176.300 0.015 0.000 1.192 27 D CA 0.173 54.180 54.000 0.011 0.000 0.967 27 D CB 0.428 41.238 40.800 0.016 0.000 1.217 27 D HN 0.207 8.472 8.370 0.008 0.110 0.515 28 S N -2.396 113.317 115.700 0.022 0.000 2.616 28 S HA 0.194 4.835 4.470 0.030 -0.153 0.276 28 S C -0.768 173.861 174.600 0.048 0.000 1.159 28 S CA -0.752 57.466 58.200 0.031 0.000 1.000 28 S CB 1.548 64.763 63.200 0.025 0.000 1.117 28 S HN -0.274 8.049 8.310 0.021 0.000 0.464 29 L N 5.936 127.204 121.223 0.075 0.000 2.558 29 L HA -0.222 4.206 4.340 0.147 0.000 0.301 29 L C 0.932 177.870 176.870 0.114 0.000 1.267 29 L CA 2.442 57.362 54.840 0.133 0.000 0.854 29 L CB 0.060 42.227 42.059 0.179 0.000 1.103 29 L HN 0.282 8.551 8.230 0.064 0.000 0.522 30 L N -2.728 118.557 121.223 0.103 0.000 2.370 30 L HA -0.431 3.876 4.340 -0.054 0.000 0.451 30 L C 0.643 177.466 176.870 -0.077 0.000 0.759 30 L CA 2.950 57.804 54.840 0.024 0.000 3.328 30 L CB -1.215 40.914 42.059 0.117 0.000 0.579 30 L HN 0.374 8.669 8.230 0.109 0.000 0.800 31 D N 0.468 120.850 120.400 -0.030 0.000 2.123 31 D HA -0.279 4.334 4.640 -0.046 0.000 0.196 31 D C 2.202 178.451 176.300 -0.084 0.000 0.992 31 D CA 3.586 57.559 54.000 -0.045 0.000 0.833 31 D CB -0.238 40.552 40.800 -0.016 0.000 0.954 31 D HN -0.349 7.943 8.370 0.009 0.083 0.455 32 V N -0.535 119.329 119.914 -0.084 0.000 2.261 32 V HA -0.532 3.541 4.120 -0.079 0.000 0.246 32 V C 1.526 177.476 176.094 -0.240 0.000 1.047 32 V CA 4.043 66.276 62.300 -0.111 0.000 1.015 32 V CB -0.112 31.689 31.823 -0.036 0.000 0.642 32 V HN -1.002 7.162 8.190 -0.045 0.000 0.446 33 V N -0.939 118.734 119.914 -0.401 0.000 2.255 33 V HA -0.417 3.301 4.120 -0.670 0.000 0.247 33 V C 2.260 178.127 176.094 -0.379 0.000 1.051 33 V CA 3.677 65.611 62.300 -0.610 0.000 1.018 33 V CB -0.909 30.266 31.823 -1.080 0.000 0.641 33 V HN -0.784 7.184 8.190 -0.371 0.000 0.445 34 V N -0.200 119.549 119.914 -0.276 0.000 2.469 34 V HA -0.441 3.576 4.120 -0.171 0.000 0.251 34 V C 3.026 179.039 176.094 -0.135 0.000 1.064 34 V CA 4.400 66.598 62.300 -0.169 0.000 1.066 34 V CB -1.070 30.688 31.823 -0.107 0.000 0.667 34 V HN 0.868 8.772 8.190 -0.264 0.127 0.461 35 Q N -1.663 118.057 119.800 -0.134 0.000 2.369 35 Q HA -0.163 4.130 4.340 -0.078 0.000 0.206 35 Q C 0.838 176.774 176.000 -0.107 0.000 0.963 35 Q CA 2.543 58.286 55.803 -0.099 0.000 0.894 35 Q CB -0.085 28.605 28.738 -0.080 0.000 0.965 35 Q HN 0.012 7.964 8.270 -0.152 0.227 0.475 36 N N -2.321 116.287 118.700 -0.153 0.000 2.268 36 N HA -0.036 4.640 4.740 -0.107 0.000 0.204 36 N C -0.852 174.577 175.510 -0.135 0.000 1.124 36 N CA -0.466 52.496 53.050 -0.146 0.000 0.838 36 N CB 0.604 38.971 38.487 -0.201 0.000 0.994 36 N HN -0.316 7.746 8.380 -0.203 0.196 0.489 37 N N -1.862 116.764 118.700 -0.123 0.000 2.829 37 N HA -0.452 4.237 4.740 -0.085 0.000 0.250 37 N C -1.403 174.035 175.510 -0.121 0.000 1.090 37 N CA 1.360 54.350 53.050 -0.100 0.000 0.781 37 N CB -1.299 37.144 38.487 -0.074 0.000 1.124 37 N HN -0.405 7.712 8.380 -0.122 0.190 0.559 38 L N -6.819 114.292 121.223 -0.186 0.000 3.543 38 L HA -0.374 3.790 4.340 -0.357 -0.039 0.591 38 L C -1.655 175.129 176.870 -0.144 0.000 1.028 38 L CA 0.955 55.659 54.840 -0.226 0.000 1.086 38 L CB -1.572 40.377 42.059 -0.184 0.000 1.124 38 L HN 0.044 8.013 8.230 -0.218 0.130 0.705 39 D N -0.565 119.742 120.400 -0.155 0.000 2.434 39 D HA -0.060 4.544 4.640 -0.061 0.000 0.232 39 D C -0.664 175.614 176.300 -0.038 0.000 1.166 39 D CA 0.417 54.368 54.000 -0.081 0.000 0.830 39 D CB 0.518 41.275 40.800 -0.072 0.000 0.960 39 D HN 0.276 8.513 8.370 -0.220 0.000 0.497 40 I N -1.181 119.375 120.570 -0.023 0.000 2.953 40 I HA 0.111 4.324 4.170 0.071 0.000 0.325 40 I C -1.565 174.617 176.117 0.109 0.000 1.421 40 I CA -1.201 60.149 61.300 0.083 0.000 0.845 40 I CB 0.006 38.133 38.000 0.212 0.000 2.186 40 I HN -0.539 7.526 8.210 -0.067 0.105 0.604 41 D N 3.387 123.817 120.400 0.049 0.000 2.899 41 D HA -0.214 4.450 4.640 0.041 0.000 0.254 41 D C 0.354 176.687 176.300 0.055 0.000 1.320 41 D CA 2.309 56.334 54.000 0.042 0.000 0.929 41 D CB -0.801 40.009 40.800 0.017 0.000 1.148 41 D HN 0.131 8.516 8.370 0.024 0.000 0.571 42 G N 1.338 110.186 108.800 0.080 0.000 3.110 42 G HA2 -0.279 3.695 3.960 0.023 0.000 0.205 42 G HA3 -0.279 3.696 3.960 0.024 0.000 0.205 42 G C -0.963 173.985 174.900 0.081 0.000 1.019 42 G CA -0.662 44.469 45.100 0.051 0.000 0.826 42 G HN 0.082 8.433 8.290 0.102 0.000 0.481 43 F N 1.507 121.453 119.950 -0.007 0.000 2.705 43 F HA -0.271 4.271 4.527 0.026 0.000 0.311 43 F C 1.567 177.372 175.800 0.009 0.000 1.227 43 F CA 2.196 60.201 58.000 0.008 0.000 1.356 43 F CB 0.705 39.701 39.000 -0.007 0.000 1.124 43 F HN -0.350 8.150 8.300 0.333 0.000 0.605 44 G N -1.449 107.486 108.800 0.225 0.000 2.670 44 G HA2 -0.220 3.776 3.960 0.058 0.000 0.233 44 G HA3 -0.220 3.850 3.960 0.182 0.000 0.233 44 G C -2.101 172.883 174.900 0.141 0.000 1.251 44 G CA -0.082 45.109 45.100 0.151 0.000 0.849 44 G HN 0.396 8.824 8.290 0.229 0.000 0.588 45 A N 1.193 124.062 122.820 0.082 0.000 1.853 45 A HA 0.344 4.703 4.320 0.064 0.000 0.204 45 A C 0.593 178.205 177.584 0.046 0.000 1.724 45 A CA 0.696 52.769 52.037 0.059 0.000 1.105 45 A CB 1.091 20.116 19.000 0.041 0.000 1.101 45 A HN -0.317 7.871 8.150 0.064 0.000 0.495 46 C N -2.024 117.301 119.300 0.041 0.000 2.460 46 C HA -0.160 4.316 4.460 0.027 0.000 0.291 46 C C 0.770 175.782 174.990 0.037 0.000 1.493 46 C CA 0.287 59.325 59.018 0.034 0.000 1.748 46 C CB -2.546 25.212 27.740 0.029 0.000 1.656 46 C HN 0.253 8.508 8.230 0.041 0.000 0.576 47 E N -2.027 118.202 120.200 0.049 0.000 4.223 47 E HA -0.308 4.074 4.350 0.054 0.000 0.379 47 E C -0.868 175.767 176.600 0.057 0.000 0.610 47 E CA 0.535 56.964 56.400 0.049 0.000 1.397 47 E CB -0.788 28.932 29.700 0.033 0.000 1.803 47 E HN 0.114 8.421 8.360 0.060 0.089 0.385 48 G N -3.009 105.825 108.800 0.058 0.000 2.141 48 G HA2 -0.218 3.778 3.960 0.060 0.000 0.195 48 G HA3 -0.218 3.956 3.960 0.067 -0.173 0.195 48 G C -0.187 174.739 174.900 0.043 0.000 1.012 48 G CA 0.150 45.285 45.100 0.058 0.000 0.696 48 G HN -0.568 7.665 8.290 0.053 0.089 0.508 49 T N -2.303 112.272 114.554 0.036 0.000 3.122 49 T HA 0.014 4.381 4.350 0.028 0.000 0.250 49 T C 0.616 175.332 174.700 0.026 0.000 1.067 49 T CA -0.608 61.510 62.100 0.029 0.000 0.966 49 T CB 0.832 69.715 68.868 0.024 0.000 1.002 49 T HN -0.559 7.703 8.240 0.036 0.000 0.542 50 L N -1.422 119.818 121.223 0.028 0.000 3.088 50 L HA -0.355 4.000 4.340 0.026 0.000 0.711 50 L C -1.423 175.459 176.870 0.021 0.000 1.162 50 L CA 0.583 55.438 54.840 0.025 0.000 1.304 50 L CB -2.216 39.858 42.059 0.024 0.000 1.913 50 L HN -0.344 7.838 8.230 0.033 0.067 0.917 51 A N 0.267 123.100 122.820 0.021 0.000 2.604 51 A HA 0.208 4.538 4.320 0.016 0.000 0.206 51 A C -1.574 176.020 177.584 0.018 0.000 1.959 51 A CA 0.361 52.409 52.037 0.018 0.000 1.535 51 A CB 0.705 19.716 19.000 0.017 0.000 0.924 51 A HN 0.199 8.363 8.150 0.023 0.000 0.640 52 C N -3.283 116.027 119.300 0.018 0.000 3.363 52 C HA 0.121 4.591 4.460 0.015 0.000 0.539 52 C C 0.597 175.594 174.990 0.012 0.000 1.240 52 C CA -0.390 58.638 59.018 0.017 0.000 2.560 52 C CB 1.329 29.083 27.740 0.023 0.000 3.458 52 C HN -0.491 7.750 8.230 0.018 0.000 0.472 53 S N 0.655 116.361 115.700 0.011 0.000 3.270 53 S HA -0.374 4.100 4.470 0.007 0.000 0.293 53 S C -0.549 174.048 174.600 -0.005 0.000 1.278 53 S CA 1.519 59.724 58.200 0.007 0.000 1.038 53 S CB -1.246 61.962 63.200 0.013 0.000 1.218 53 S HN 0.498 8.816 8.310 0.014 0.000 0.659 54 T N -4.017 110.530 114.554 -0.011 0.000 3.223 54 T HA 0.136 4.463 4.350 -0.038 0.000 0.259 54 T C -0.264 174.391 174.700 -0.074 0.000 1.015 54 T CA -0.540 61.541 62.100 -0.031 0.000 0.908 54 T CB 0.971 69.832 68.868 -0.012 0.000 1.054 54 T HN -0.642 7.531 8.240 -0.001 0.066 0.567 55 C N 0.470 119.719 119.300 -0.085 0.000 2.144 55 C HA 0.039 4.385 4.460 -0.298 -0.064 0.072 55 C C -1.559 173.313 174.990 -0.197 0.000 2.481 55 C CA 0.022 58.932 59.018 -0.180 0.000 1.786 55 C CB 0.860 28.549 27.740 -0.085 0.000 2.654 55 C HN -0.377 7.742 8.230 -0.048 0.082 0.295 56 H N -3.388 115.608 119.070 -0.124 0.000 3.946 56 H HA -0.316 4.413 4.556 -0.006 -0.176 0.278 56 H C -2.152 173.100 175.328 -0.126 0.000 0.686 56 H CA 0.340 56.342 56.048 -0.077 0.000 0.799 56 H CB -1.531 28.195 29.762 -0.060 0.000 1.299 56 H HN -0.016 8.219 8.280 -0.074 0.000 0.310 57 L N 0.212 121.420 121.223 -0.026 0.000 2.403 57 L HA 0.455 4.754 4.340 -0.068 0.000 0.253 57 L C -1.527 175.278 176.870 -0.110 0.000 1.045 57 L CA -1.754 53.089 54.840 0.005 0.000 0.845 57 L CB 4.977 47.113 42.059 0.129 0.000 1.447 57 L HN -0.107 8.169 8.230 0.077 0.000 0.411 58 I N -2.073 118.449 120.570 -0.081 0.000 2.392 58 I HA 0.082 3.864 4.170 -0.647 0.000 0.295 58 I C -0.992 175.177 176.117 0.087 0.000 0.985 58 I CA -0.547 60.605 61.300 -0.247 0.000 1.221 58 I CB 0.897 38.803 38.000 -0.158 0.000 1.366 58 I HN 0.246 8.464 8.210 0.012 0.000 0.467 59 F N 4.511 124.432 119.950 -0.048 0.000 2.470 59 F HA 0.455 4.955 4.527 -0.045 0.000 0.329 59 F C 0.250 176.054 175.800 0.007 0.000 1.072 59 F CA -3.671 54.322 58.000 -0.011 0.000 0.989 59 F CB 1.321 40.363 39.000 0.070 0.000 1.193 59 F HN 0.039 7.983 8.300 -0.594 0.000 0.481 60 E N 0.335 120.650 120.200 0.192 0.000 2.425 60 E HA -0.104 4.292 4.350 0.076 0.000 0.258 60 E C -0.284 176.402 176.600 0.143 0.000 1.151 60 E CA -0.288 56.178 56.400 0.110 0.000 0.958 60 E CB 1.635 31.369 29.700 0.058 0.000 0.968 60 E HN -0.086 8.372 8.360 0.164 0.000 0.451 61 Q N 1.628 121.488 119.800 0.099 0.000 2.337 61 Q HA -0.168 4.265 4.340 0.154 0.000 0.270 61 Q C 0.011 176.066 176.000 0.091 0.000 1.002 61 Q CA 1.944 57.812 55.803 0.107 0.000 0.888 61 Q CB 0.267 29.047 28.738 0.069 0.000 1.222 61 Q HN 0.383 8.694 8.270 0.069 0.000 0.400 62 H N -1.165 117.964 119.070 0.097 0.000 3.863 62 H HA -0.181 4.390 4.556 0.026 0.000 0.160 62 H C -1.590 173.763 175.328 0.042 0.000 0.870 62 H CA 1.748 57.824 56.048 0.047 0.000 1.247 62 H CB -0.722 29.058 29.762 0.029 0.000 0.921 62 H HN 0.423 8.783 8.280 0.133 0.000 0.421 63 I N -2.337 118.291 120.570 0.097 0.000 2.729 63 I HA -0.120 4.069 4.170 0.031 0.000 0.256 63 I C 0.968 177.169 176.117 0.140 0.000 1.115 63 I CA 0.162 61.514 61.300 0.088 0.000 1.446 63 I CB -0.284 37.769 38.000 0.089 0.000 1.176 63 I HN -0.469 7.637 8.210 0.146 0.191 0.446 64 F N 1.509 121.558 119.950 0.164 0.000 2.126 64 F HA -0.521 4.243 4.527 0.395 0.000 0.299 64 F C 0.003 175.891 175.800 0.147 0.000 1.096 64 F CA 3.554 61.725 58.000 0.286 0.000 1.255 64 F CB -0.031 39.145 39.000 0.294 0.000 0.997 64 F HN -0.573 7.997 8.300 0.450 0.000 0.479 65 E N -4.681 115.209 120.200 -0.516 0.000 2.338 65 E HA -0.284 3.407 4.350 -1.100 0.000 0.197 65 E C 0.407 176.830 176.600 -0.295 0.000 1.007 65 E CA 1.612 57.638 56.400 -0.623 0.000 0.849 65 E CB -0.762 28.726 29.700 -0.353 0.000 0.774 65 E HN 0.346 8.608 8.360 -0.161 0.001 0.506 66 K N -2.188 118.118 120.400 -0.157 0.000 2.168 66 K HA -0.059 4.204 4.320 -0.096 0.000 0.201 66 K C 0.688 177.241 176.600 -0.078 0.000 1.049 66 K CA 0.519 56.751 56.287 -0.092 0.000 0.974 66 K CB 0.951 33.420 32.500 -0.053 0.000 0.792 66 K HN -0.400 7.584 8.250 -0.103 0.205 0.463 67 L N -0.518 120.669 121.223 -0.060 0.000 2.554 67 L HA -0.277 4.023 4.340 -0.067 0.000 0.293 67 L C 0.490 177.343 176.870 -0.028 0.000 1.252 67 L CA 0.789 55.600 54.840 -0.047 0.000 0.862 67 L CB 0.199 42.229 42.059 -0.047 0.000 1.113 67 L HN -0.316 7.814 8.230 -0.036 0.078 0.510 68 E N 2.332 122.521 120.200 -0.019 0.000 2.410 68 E HA -0.169 4.171 4.350 -0.016 0.000 0.255 68 E C 0.100 176.718 176.600 0.030 0.000 1.194 68 E CA 0.649 57.047 56.400 -0.003 0.000 0.955 68 E CB 0.910 30.609 29.700 -0.003 0.000 0.988 68 E HN 0.061 8.403 8.360 -0.030 0.000 0.461 69 A N 0.115 122.952 122.820 0.028 0.000 2.251 69 A HA -0.042 4.323 4.320 0.075 0.000 0.278 69 A C -0.376 177.245 177.584 0.063 0.000 1.206 69 A CA 0.254 52.322 52.037 0.051 0.000 0.822 69 A CB 0.409 19.429 19.000 0.032 0.000 1.187 69 A HN 0.192 8.350 8.150 0.013 0.000 0.504 70 I N -3.594 117.017 120.570 0.069 0.000 2.994 70 I HA 0.145 4.348 4.170 0.055 0.000 0.306 70 I C -0.385 175.761 176.117 0.049 0.000 1.195 70 I CA -1.100 60.238 61.300 0.064 0.000 1.001 70 I CB 3.069 41.121 38.000 0.086 0.000 1.244 70 I HN -0.123 8.129 8.210 0.071 0.000 0.437 71 T N 2.405 116.984 114.554 0.040 0.000 2.793 71 T HA 0.150 4.518 4.350 0.029 0.000 0.299 71 T C 0.487 175.206 174.700 0.031 0.000 1.038 71 T CA -0.673 61.446 62.100 0.032 0.000 0.948 71 T CB 0.714 69.597 68.868 0.026 0.000 1.231 71 T HN -0.171 8.094 8.240 0.041 0.000 0.538 72 D N -0.914 119.501 120.400 0.024 0.000 2.137 72 D HA -0.308 4.346 4.640 0.023 0.000 0.202 72 D C 1.916 178.229 176.300 0.020 0.000 0.970 72 D CA 3.231 57.244 54.000 0.021 0.000 0.837 72 D CB -0.639 40.171 40.800 0.017 0.000 0.981 72 D HN 0.277 8.660 8.370 0.022 0.000 0.475 73 E N 0.948 121.160 120.200 0.020 0.000 2.033 73 E HA -0.373 3.987 4.350 0.016 0.000 0.199 73 E C 1.953 178.567 176.600 0.022 0.000 1.011 73 E CA 3.229 59.641 56.400 0.019 0.000 0.815 73 E CB -0.293 29.419 29.700 0.018 0.000 0.755 73 E HN 0.087 8.459 8.360 0.020 0.000 0.451 74 E N -1.804 118.412 120.200 0.028 0.000 2.153 74 E HA -0.355 4.014 4.350 0.031 0.000 0.194 74 E C 1.990 178.610 176.600 0.034 0.000 0.988 74 E CA 2.673 59.093 56.400 0.034 0.000 0.811 74 E CB -0.111 29.615 29.700 0.043 0.000 0.746 74 E HN -0.664 7.714 8.360 0.029 0.000 0.466 75 N N -1.547 117.173 118.700 0.033 0.000 2.149 75 N HA -0.360 4.402 4.740 0.036 0.000 0.188 75 N C 1.520 177.041 175.510 0.017 0.000 1.019 75 N CA 2.911 55.979 53.050 0.029 0.000 0.857 75 N CB 0.103 38.607 38.487 0.028 0.000 0.997 75 N HN -0.578 7.723 8.380 0.033 0.099 0.426 76 D N -1.544 118.865 120.400 0.015 0.000 2.097 76 D HA -0.203 4.440 4.640 0.005 0.000 0.197 76 D C 2.454 178.760 176.300 0.009 0.000 0.984 76 D CA 2.734 56.740 54.000 0.010 0.000 0.826 76 D CB 0.255 41.061 40.800 0.010 0.000 0.973 76 D HN -0.318 7.953 8.370 0.018 0.110 0.460 77 M N -0.752 118.856 119.600 0.015 0.000 2.460 77 M HA -0.142 4.346 4.480 0.013 0.000 0.263 77 M C 0.841 177.149 176.300 0.013 0.000 1.071 77 M CA 1.308 56.617 55.300 0.015 0.000 1.096 77 M CB 0.079 32.691 32.600 0.020 0.000 1.408 77 M HN -0.679 7.546 8.290 0.018 0.076 0.463 78 L N -5.735 115.496 121.223 0.013 0.000 2.558 78 L HA 0.139 4.482 4.340 0.005 0.000 0.225 78 L C -0.013 176.848 176.870 -0.014 0.000 1.128 78 L CA 0.881 55.724 54.840 0.004 0.000 0.868 78 L CB -0.024 42.045 42.059 0.017 0.000 1.006 78 L HN -0.365 7.689 8.230 0.016 0.185 0.454 79 D N 0.451 120.846 120.400 -0.009 0.000 2.120 79 D HA -0.216 4.405 4.640 -0.032 0.000 0.202 79 D C 1.506 177.796 176.300 -0.017 0.000 0.972 79 D CA 2.330 56.318 54.000 -0.020 0.000 0.837 79 D CB 0.003 40.794 40.800 -0.016 0.000 0.989 79 D HN -0.339 7.837 8.370 -0.001 0.193 0.469 80 L N -1.490 119.734 121.223 0.002 0.000 2.211 80 L HA -0.288 4.064 4.340 0.021 0.000 0.216 80 L C 0.290 177.194 176.870 0.057 0.000 1.092 80 L CA 1.609 56.465 54.840 0.027 0.000 0.767 80 L CB -0.690 41.388 42.059 0.033 0.000 0.894 80 L HN -0.638 7.594 8.230 0.004 0.000 0.437 81 A N -3.661 119.175 122.820 0.026 0.000 2.609 81 A HA -0.293 4.060 4.320 0.054 0.000 0.232 81 A C -0.650 176.980 177.584 0.077 0.000 1.041 81 A CA 0.768 52.826 52.037 0.035 0.000 0.753 81 A CB 0.526 19.506 19.000 -0.034 0.000 0.966 81 A HN -0.553 7.464 8.150 0.003 0.134 0.510 82 Y N 2.004 122.259 120.300 -0.075 0.000 2.301 82 Y HA -0.144 4.373 4.550 -0.056 0.000 0.325 82 Y C 1.218 177.071 175.900 -0.078 0.000 1.203 82 Y CA 1.104 59.164 58.100 -0.065 0.000 1.255 82 Y CB 1.378 39.806 38.460 -0.055 0.000 1.232 82 Y HN -0.059 8.355 8.280 0.224 0.000 0.501 83 G N 3.364 112.107 108.800 -0.095 0.000 2.441 83 G HA2 -0.405 3.484 3.960 -0.118 0.000 0.298 83 G HA3 -0.405 3.535 3.960 -0.033 0.000 0.298 83 G C 0.079 174.927 174.900 -0.087 0.000 0.949 83 G CA 0.446 45.498 45.100 -0.080 0.000 1.072 83 G HN 0.159 8.273 8.290 -0.293 0.000 0.512 84 L N -0.541 120.619 121.223 -0.105 0.000 2.841 84 L HA -0.255 3.993 4.340 -0.152 0.000 0.282 84 L C 0.961 177.736 176.870 -0.157 0.000 1.130 84 L CA 0.443 55.202 54.840 -0.137 0.000 0.996 84 L CB -0.455 41.529 42.059 -0.125 0.000 1.364 84 L HN -0.141 8.023 8.230 -0.110 -0.001 0.466 85 T N 1.916 116.349 114.554 -0.202 0.000 2.801 85 T HA 0.036 4.298 4.350 -0.148 0.000 0.324 85 T C 0.733 175.277 174.700 -0.261 0.000 1.088 85 T CA -0.971 61.006 62.100 -0.205 0.000 0.975 85 T CB 0.971 69.711 68.868 -0.212 0.000 1.316 85 T HN -0.200 7.902 8.240 -0.230 0.000 0.533 86 D N -0.898 119.358 120.400 -0.241 0.000 2.339 86 D HA 0.046 4.561 4.640 -0.209 0.000 0.217 86 D C -0.212 175.756 176.300 -0.552 0.000 1.050 86 D CA 0.977 54.834 54.000 -0.240 0.000 0.856 86 D CB -0.053 40.702 40.800 -0.076 0.000 0.922 86 D HN 0.222 8.480 8.370 -0.187 0.000 0.518 87 R N -4.407 115.645 120.500 -0.746 0.000 2.548 87 R HA 0.287 2.852 4.340 -2.958 0.000 0.449 87 R C -1.473 174.124 176.300 -1.172 0.000 0.928 87 R CA -0.525 54.820 56.100 -1.258 0.000 1.107 87 R CB 0.485 30.565 30.300 -0.366 0.000 1.557 87 R HN -0.195 7.677 8.270 -0.538 0.075 0.584 88 S N 0.883 116.008 115.700 -0.957 0.000 2.475 88 S HA 0.378 4.174 4.470 -1.314 -0.114 0.298 88 S C -0.447 173.734 174.600 -0.698 0.000 1.119 88 S CA -0.467 57.196 58.200 -0.896 0.000 1.085 88 S CB 1.137 64.043 63.200 -0.491 0.000 1.028 88 S HN -0.792 7.056 8.310 -0.770 0.000 0.489 89 R N 4.590 124.710 120.500 -0.633 0.000 2.741 89 R HA 0.324 4.602 4.340 -0.103 0.000 0.274 89 R C -2.598 173.787 176.300 0.142 0.000 1.029 89 R CA -1.215 54.839 56.100 -0.077 0.000 0.880 89 R CB 4.419 34.855 30.300 0.227 0.000 1.264 89 R HN -0.004 7.712 8.270 -0.922 0.000 0.465 90 L N 0.067 121.378 121.223 0.147 0.000 2.361 90 L HA 0.112 4.503 4.340 0.084 0.000 0.278 90 L C -0.777 176.204 176.870 0.185 0.000 1.113 90 L CA 1.494 56.409 54.840 0.124 0.000 0.849 90 L CB 0.496 42.597 42.059 0.070 0.000 1.155 90 L HN 0.351 8.652 8.230 0.118 0.000 0.452 91 G N 3.801 112.703 108.800 0.171 0.000 3.022 91 G HA2 0.085 4.112 3.960 0.112 0.000 0.157 91 G HA3 0.085 4.149 3.960 0.173 0.000 0.157 91 G C -1.440 173.529 174.900 0.115 0.000 1.468 91 G CA -0.401 44.787 45.100 0.146 0.000 1.058 91 G HN 0.248 8.614 8.290 0.127 0.000 0.581 92 C N -2.155 117.237 119.300 0.153 0.000 4.350 92 C HA -0.424 4.144 4.460 0.179 0.000 0.302 92 C C -2.011 173.033 174.990 0.090 0.000 1.390 92 C CA 0.691 59.797 59.018 0.147 0.000 2.016 92 C CB -0.397 27.432 27.740 0.148 0.000 1.271 92 C HN 0.113 8.463 8.230 0.200 0.000 0.760 93 Q N -3.062 116.779 119.800 0.070 0.000 2.832 93 Q HA 0.105 4.472 4.340 0.045 0.000 0.331 93 Q C -0.475 175.540 176.000 0.025 0.000 0.833 93 Q CA -0.817 55.013 55.803 0.045 0.000 0.794 93 Q CB 2.608 31.372 28.738 0.044 0.000 1.387 93 Q HN -0.666 7.651 8.270 0.069 -0.005 0.508 94 I N -3.690 116.890 120.570 0.016 0.000 5.449 94 I HA -0.463 3.710 4.170 0.006 0.000 0.129 94 I C -1.906 174.213 176.117 0.004 0.000 1.235 94 I CA 1.578 62.881 61.300 0.004 0.000 2.594 94 I CB -0.455 37.539 38.000 -0.011 0.000 2.150 94 I HN 0.013 8.235 8.210 0.020 0.000 0.317 95 C N -2.164 117.133 119.300 -0.005 0.000 3.090 95 C HA 0.357 4.906 4.460 0.007 -0.085 0.305 95 C C -0.496 174.487 174.990 -0.012 0.000 1.292 95 C CA -2.232 56.785 59.018 -0.002 0.000 1.482 95 C CB 3.417 31.158 27.740 0.001 0.000 1.897 95 C HN -0.299 7.924 8.230 -0.012 0.000 0.469 96 L N 0.233 121.453 121.223 -0.005 0.000 2.483 96 L HA 0.026 4.351 4.340 -0.026 0.000 0.275 96 L C 0.267 177.128 176.870 -0.015 0.000 1.220 96 L CA 1.426 56.259 54.840 -0.011 0.000 0.833 96 L CB 0.511 42.572 42.059 0.004 0.000 1.102 96 L HN 0.113 8.624 8.230 0.005 -0.278 0.490 97 T N -2.767 111.774 114.554 -0.021 0.000 2.887 97 T HA 0.219 4.561 4.350 -0.014 0.000 0.292 97 T C 0.365 175.055 174.700 -0.016 0.000 1.087 97 T CA -1.991 60.098 62.100 -0.019 0.000 1.009 97 T CB 2.766 71.619 68.868 -0.026 0.000 1.203 97 T HN -0.070 8.153 8.240 -0.028 0.000 0.518 98 K N 0.809 121.201 120.400 -0.013 0.000 2.360 98 K HA -0.255 4.061 4.320 -0.007 0.000 0.201 98 K C 1.467 178.060 176.600 -0.012 0.000 1.046 98 K CA 2.810 59.091 56.287 -0.010 0.000 0.945 98 K CB -0.535 31.960 32.500 -0.008 0.000 0.750 98 K HN 0.548 8.791 8.250 -0.012 0.000 0.464 99 A N -3.119 119.691 122.820 -0.016 0.000 2.259 99 A HA 0.032 4.344 4.320 -0.013 0.000 0.208 99 A C -0.408 177.165 177.584 -0.019 0.000 1.201 99 A CA 1.541 53.568 52.037 -0.017 0.000 0.824 99 A CB -0.317 18.670 19.000 -0.022 0.000 0.838 99 A HN -0.010 8.084 8.150 -0.019 0.045 0.485 100 M N -4.132 115.456 119.600 -0.021 0.000 2.405 100 M HA 0.237 4.699 4.480 -0.029 0.000 0.292 100 M C -1.435 174.856 176.300 -0.015 0.000 1.111 100 M CA -2.767 52.517 55.300 -0.026 0.000 0.979 100 M CB -0.096 32.483 32.600 -0.035 0.000 1.426 100 M HN -0.101 7.971 8.290 -0.018 0.208 0.509 101 D N 1.175 121.569 120.400 -0.009 0.000 2.376 101 D HA -0.245 4.395 4.640 0.000 0.000 0.278 101 D C 0.274 176.573 176.300 -0.002 0.000 1.384 101 D CA 1.321 55.320 54.000 -0.002 0.000 1.033 101 D CB -1.911 38.888 40.800 -0.001 0.000 1.102 101 D HN -0.611 7.696 8.370 -0.009 0.058 0.530 102 N N 0.553 119.253 118.700 0.000 0.000 2.920 102 N HA -0.328 4.415 4.740 0.008 0.002 0.247 102 N C -1.187 174.315 175.510 -0.013 0.000 1.123 102 N CA 1.154 54.205 53.050 0.001 0.000 0.711 102 N CB -0.141 38.349 38.487 0.005 0.000 1.065 102 N HN 0.502 8.877 8.380 0.003 0.008 0.554 103 M N -2.992 116.591 119.600 -0.029 0.000 2.217 103 M HA 0.042 4.504 4.480 -0.029 0.000 0.352 103 M C -0.776 175.465 176.300 -0.098 0.000 1.376 103 M CA 0.944 56.213 55.300 -0.052 0.000 1.107 103 M CB 0.687 33.245 32.600 -0.070 0.000 1.723 103 M HN -0.095 8.124 8.290 -0.024 0.055 0.461 104 T N 7.342 121.853 114.554 -0.071 0.000 2.875 104 T HA 0.578 5.016 4.350 -0.144 -0.174 0.284 104 T C -0.882 173.753 174.700 -0.108 0.000 0.995 104 T CA -0.501 61.543 62.100 -0.094 0.000 1.060 104 T CB 1.287 70.138 68.868 -0.029 0.000 0.967 104 T HN 0.213 8.696 8.240 -0.032 -0.262 0.476 105 V N -0.651 119.148 119.914 -0.191 0.000 3.130 105 V HA 0.932 5.195 4.120 0.003 -0.142 0.310 105 V C -2.293 173.790 176.094 -0.019 0.000 1.158 105 V CA -3.557 58.673 62.300 -0.115 0.000 1.029 105 V CB 4.247 35.910 31.823 -0.265 0.000 1.057 105 V HN 0.977 8.906 8.190 -0.243 0.115 0.436 106 R N 0.835 121.361 120.500 0.044 0.000 2.807 106 R HA 0.527 5.138 4.340 0.096 -0.214 0.276 106 R C -1.713 174.642 176.300 0.091 0.000 0.979 106 R CA -1.582 54.559 56.100 0.068 0.000 0.928 106 R CB 4.457 34.771 30.300 0.023 0.000 1.191 106 R HN 0.090 8.288 8.270 0.049 0.101 0.471 107 V N 5.664 125.643 119.914 0.108 0.000 2.275 107 V HA 0.483 4.629 4.120 0.044 0.000 0.272 107 V C -2.607 173.500 176.094 0.021 0.000 1.028 107 V CA -2.810 59.538 62.300 0.080 0.000 0.810 107 V CB 1.359 33.278 31.823 0.160 0.000 1.043 107 V HN 0.802 9.059 8.190 0.112 0.000 0.453 108 P HA 0.000 4.418 4.420 -0.003 0.000 0.216 108 P CA 0.000 63.091 63.100 -0.015 0.000 0.800 108 P CB 0.000 31.701 31.700 0.002 0.000 0.726